42858-39-9

Basic information

• Product Name: ETHYL BICYCLO[2.2.2]OCT-5-ENE-2-CARBOXYLATE
• Synonyms: ETHYL BICYCLO[2.2.2]OCT-5-ENE-2-CARBOXYLATE;Ethyl bicyclo[2.2.2]oct-5-ene-2-carboxylate, 95+%;ETHYL BICYCLO(2,2,2)OCT-2-EN-5-CARBOXYLATE (MIX OF ENDO + EXO)
• CAS NO: 42858-39-9
• Molecular Formula: C₁₁H₁₆O₂
• Molecular Weight: 180.24
• Mol File: 42858-39-9.mol
• Article Data: 6

Chemical Properties

• Boiling Point: 237.9°Cat760mmHg
• Flash Point: 88.9°C
• Appearance: /
• Density: 1.057g/cm³
• Vapor Pressure: 0.0437mmHg at 25°C
• Refractive Index: 1.5
• CAS DataBase Reference: ETHYL BICYCLO[2.2.2]OCT-5-ENE-2-CARBOXYLATE(CAS DataBase Reference)
• NIST Chemistry Reference: ETHYL BICYCLO[2.2.2]OCT-5-ENE-2-CARBOXYLATE(42858-39-9)
• EPA Substance Registry System: ETHYL BICYCLO[2.2.2]OCT-5-ENE-2-CARBOXYLATE(42858-39-9)

Safety Data

• Hazardous Substances Data: 42858-39-9(Hazardous Substances Data)

Usage

Description

ETHYL BICYCLO[2.2.2]OCT-5-ENE-2-CARBOXYLATE is a chemical compound with the molecular formula C11H16O2, which is an ester derived from an organic acid and an alcohol. It is known for its pleasant odor and potential biological activity, making it a versatile compound for various applications.

Uses

Used in Fragrance Industry:
ETHYL BICYCLO[2.2.2]OCT-5-ENE-2-CARBOXYLATE is used as a fragrance ingredient for its pleasant odor, enhancing the scent profiles of various products.
Used in Flavoring Industry:
In the flavoring industry, ETHYL BICYCLO[2.2.2]OCT-5-ENE-2-CARBOXYLATE is used as a flavoring agent to impart or modify taste in food and beverage products.
Used in Pharmaceutical Industry:
ETHYL BICYCLO[2.2.2]OCT-5-ENE-2-CARBOXYLATE is used as an active pharmaceutical ingredient or as an excipient in the development and formulation of medications due to its potential biological activity.
Used as a Solvent:
ETHYL BICYCLO[2.2.2]OCT-5-ENE-2-CARBOXYLATE is utilized as a solvent in various chemical processes, providing a medium for reactions to occur.
Used as a Chemical Intermediate:
In the chemical industry, ETHYL BICYCLO[2.2.2]OCT-5-ENE-2-CARBOXYLATE serves as an intermediate in the synthesis of other chemicals, contributing to the production of a range of compounds.
ETHYL BICYCLO[2.2.2]OCT-5-ENE-2-CARBOXYLATE is considered to have low toxicity and is relatively safe for use across these applications.

InChI:InChI=1/C11H16O2/c1-2-13-11(12)10-7-8-3-5-9(10)6-4-8/h3,5,8-10H,2,4,6-7H2,1H3

Upstream product

• 1165952-91-9 cyclohexa-1,3-diene 
• 140-88-5 ethyl acrylate 
• 42216-96-6 triethyl orthoacrylate 

Downstream Products

• 20507-56-6 (2-endo)-bicyclo<2.2.2>oct-5-ene-2-carboxylic acid 
• 60774-70-1 2-(Phenylsulfinyl)-bicyclo<2.2.2>-oct-5-en-2-carbonsaeureethylester 
• 60774-54-1 2-(Phenylthio)-bicyclo-<2.2.2>-oct-5-en-2-carbonsaeureethylester 
• 39863-21-3 2-Carboethoxy<2.2.2>bicyclooctadien-2.5 

Relevant articles and documents

ON THE REVERSIBILITY OF ALKENE CYCLOZIRCONATION

Diene 8, under cyclozirconation conditions, rapidly dimerizes to 10.This dimerization is reversible, slowly at room temperture and rapidly at 75 deg C.After equilibration, the dominant product is 12, the product of intramolecular cyclozirconation. Key words: carbocyclization, cyclometallation, cyclozirconation, diastereoselective, reversible, equilibrating

Synthesis and computational analysis of conformationally restricted [3.2.2]- and [3.2.1]-3-azabicyclic diamines

Conformational restriction is a useful approach for ligand design in organic and medicinal chemistry. This manuscript reports the facile synthesis and in silico conformational analysis of two new diastereomeric [3.2.2]-3-azabicyclic, two new [3.2.1]-3-aza-8-oxy-bicyclic and one new [3.2.1]-3-azabicyclic diamine scaffolds. A conformational analysis of these structures along with calculation of carbon–carbon/carbon–nitrogen bond angles was carried out and compared to those in the flexible 1,3-diaminopropane template upon which they were based. It is of particular importance that these scaffolds have bond lengths and angles that can overlap with low energy conformers of the flexible diamine. Such information is useful for ligand design in organic chemistry and for development of structure activity relationships and in silico screening in medicinal chemistry.

Catalysis by organic solids. Stereoselective Diels-Alder reactions promoted by microporous molecular crystals having an extensive hydrogen- bonded network

Anthracenebisresorcinol derivative 1 as an organic network material shows a novel catalysis in the solid state for the acrolein-cyclohexadiene Diels-Alder reaction. The suggested mechanism involves a catalytic cycle composed of sorption of the reactants in the cavities of polycrystalline host 1, preorganized intracavity reaction, and desorption of the product. The host also promotes stereoselective intracavity reactions for alkyl acrylates and cyclohexadiene but, in this case, not in a catalytic manner. Relevance of the present system as a functional organic analog of zeolites is discussed in light of the kinetics of respective elementary processes and the effects of pulverization of the catalyst thereupon as well as X-ray crystal structures.